Irfan Alibay 7563a706cf fixes run's single method (#85) ...

* Fixes #82
* Changes:
    * input arguments now reflects the changes made to read_molecule_file in #84
    * Writing of pKa file is now optional (default behaviour has been kept). This will be particularly 
       useful downstream where we would just want to have access to the MoleculeContainer object.
     * new test_run file specific for testing run.
* add tests
* add docs

2020-07-17 11:18:07 -07:00

3.2 KiB

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